Navigation

HEAS Data Platform · Materials Science Database

Pr6Te3AuSe2

Alexandria ALEX

Alex-ID: agm004635753 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Te3AuSe2
Alex-ID
agm004635753
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.41
ų
Cell a
7.6123
Å
Cell b
7.6123
Å
Cell c
7.7252
Å
α angle
99.47
°
β angle
99.47
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Te3AuSe2
Pr
6.00 · 50.0%
Te
3.00 · 25.0%
Au
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.4829
eV/atom
Corrected total energy
-66.1817
eV
Raw total energy
-66.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr2TeSe PrAu Pr6Te5Au

Computed at

2022-06-29 06:15:18.669249

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635753).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004635753
data_agm004635753
_cell_length_a     7.61232
_cell_length_b     7.61232
_cell_length_c     7.72523
_cell_angle_alpha  99.46615
_cell_angle_beta   99.46615
_cell_angle_gamma  119.93174
_cell_volume       366.40696
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.92408 0.58950 0.76951 1.00000
  Pr2 Pr 0.74284 0.74284 0.23038 1.00000
  Pr3 Pr 0.07592 0.41050 0.23049 1.00000
  Pr4 Pr 0.58950 0.92408 0.76951 1.00000
  Pr5 Pr 0.25716 0.25716 0.76962 1.00000
  Pr6 Pr 0.41050 0.07592 0.23049 1.00000
  Te1 Te 0.16753 0.83247 0.50000 1.00000
  Te2 Te 0.83247 0.16753 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33417 0.66583 0.00000 1.00000
  Se2 Se 0.66583 0.33417 0.00000 1.00000
Get direct link